propyl 3-(4-chlorophenyl)prop-2-enoate

C12H13ClO2 — CID 73010685

IUPACpropyl 3-(4-chlorophenyl)prop-2-enoate
SMILESCCCOC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2/c1-2-9-15-12(14)8-5-10-3-6-11(13)7-4-10/h3-8H,2,9H2,1H3
InChIKeySBWPYEWHUVNRIP-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.31
Rot. Bonds4

About propyl 3-(4-chlorophenyl)prop-2-enoate

propyl 3-(4-chlorophenyl)prop-2-enoate (PubChem CID 73010685) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is propyl 3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 3-(4-chlorophenyl)prop-2-enoate
PubChem CID73010685
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Namepropyl 3-(4-chlorophenyl)prop-2-enoate
SMILESCCCOC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2/c1-2-9-15-12(14)8-5-10-3-6-11(13)7-4-10/h3-8H,2,9H2,1H3
InChIKeySBWPYEWHUVNRIP-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 82532766
propyl 3-(4-aminophenyl)prop-2-enoate
CID 154395217
3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 101432870
propyl 3-(4-iodophenyl)prop-2-enoate
CID 140807754
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
propyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 158296858
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
CID 159862515
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901

Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of propyl 3-(4-chlorophenyl)prop-2-enoate (CID 73010685) is propyl 3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for propyl 3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for propyl 3-(4-chlorophenyl)prop-2-enoate is CCCOC(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of propyl 3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is SBWPYEWHUVNRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-2-9-15-12(14)8-5-10-3-6-11(13)7-4-10/h3-8H,2,9H2,1H3.
What are the key properties of propyl 3-(4-chlorophenyl)prop-2-enoate?
propyl 3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 224.69 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 73010685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).